Table 2.

Decomposition of the binding energy, Δ_fE, between propane and [Rh] in terms of the distortion energy of [Rh], [Δ_distE(Rh)], the distortion energy of propane, [Δ_distE(Alk)], and interaction energy, (Δ_intE), as a function of the Rh···C distance

Rh···C distance, Å	Energy (kcal·mol−1)
	Primary carbon				Secondary carbon
	ΔfE	ΔintE	ΔdistE(Rh)	ΔdistE(Alk)	ΔfE	ΔintE	ΔdistE(Rh)	ΔdistE(Alk)
2.50	−8.8	−13.8	3.2	1.8	−7.4	−12.6	3.2	2.0
2.75	−6.5	−10.5	2.9	1.0	−6.2	−10.4	3.0	1.1
3.00	−3.5	−6.9	2.8	0.6	−3.6	−7.1	2.9	0.7
3.25	−1.1	−2.0	0.7	0.2	—*	—*	—*	—*
3.50	−1.0	−1.4	0.3	0.1	−1.1	−1.6	0.4	0.1
3.75	−0.7	−1.0	0.3	0.0	−0.8	−1.1	0.3	0.0
4.00	−0.5	−0.8	0.2	0.0	−0.5	−0.8	0.2	0.0
4.25	−0.4	−0.6	0.2	0.0	—†	—†	—†	—†
4.5	−0.3	−0.5	0.2	0.0	−0.3	−0.6	0.2	0.0

Values are given for coordination to the methyl (primary) and methylene (secondary) groups.

*This point did not converge.

^†This point was not calculated.